2-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 527394
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C15H18N4O3S/c1-21-15-10(6-9-4-3-5-11(9)17-15)14(20)16-7-13-18-12(8-23-2)19-22-13/h6H,3-5,7-8H2,1-2H3,(H,16,20)
• InChIKey: IOPHKNARFGGCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8378966
• LogD (pH = 7.4): 1.8384339
• Log P: 1.8384418
• 摩尔折射率: 88.7706 cm^3
• 极化性: 32.804596 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6